EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src311

Report generated Jul 17, 2002; 15:59:56

Unit cell

22891 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement
 
 
Symmetry used
in scalepack
p2
a (Angstrom) 15.6500 +/- 0.0003
b (Angstrom) 14.7771 +/- 0.0004
c (Angstrom) 27.3245 +/- 0.0005
alpha (°) 90.000
beta (°) 102.4172 +/- 0.0016
gamma (°) 90.000
Volume (A**3) 6171.3 +/- 0.2
Mosaicity (°) 0.440 +/- 0.002

Data collection

Summary

Total number of images collected 123
Total exposure time 235.8 minutes
Data collection exposure time 230.4 minutes
Data collection wall-clock time 245.0 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 90mA
Crystal to detector distance 32.00 mm

Scans

Type Name # images Total
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collection s01f 91 182.0° phi 2.000° 120 seconds Yes
data collection s02f 24  48.0° omega 2.000° 120 seconds Yes
Phi/Chi i01f - i08f 8 40 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test    7
Overload or incomplete profile  607
Sigma cutoff  268
High resolution limit   15

Final Data Set

Scale factor 10.00
Number of 'full' reflections  11609
Number of 'partial' reflections  52757
Total number of integrated reflections  46482
Total number of unique reflections  14462
Data completeness   98.4%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    14.2
Average Sigma(I)     1.4
Overall R-merge (linear)   0.083

Crystal Information

Collection Temperature   120 K
Crystal Size 0.16 x 0.1 x 0.01
Crystal Colour  yellow
Crystal Shape  plate

 
 

SORTAV Absorption correction

Max Transmission Factor
0.82361 
Min Transmission Factor
0.79657 

N.B. The scaling summary is redundant as outliers are treated during the absorption correction using SORTAV. The quoted data completeness is for the stated resolution ranges, and the Overall R-merge is that before the absorption correction. The SORTAV transmission factors are based on a crude approximation and the expected formula (not always correct!). For more information visit the service web site at: http://www.soton.ac.uk/~xservice/